ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

C22H21N5O3S — CID 135833262

IUPACethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1C
InChIInChI=1S/C22H21N5O3S/c1-3-30-22(29)24-19(28)13-31-21-26-25-20(27(21)18-11-7-4-8-14(18)2)16-12-23-17-10-6-5-9-15(16)17/h4-12,23H,3,13H2,1-2H3,(H,24,28,29)
InChIKeyICUPJIPSFPBCGJ-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.09
Rot. Bonds6

About ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (PubChem CID 135833262) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
PubChem CID135833262
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Nameethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1C
InChIInChI=1S/C22H21N5O3S/c1-3-30-22(29)24-19(28)13-31-21-26-25-20(27(21)18-11-7-4-8-14(18)2)16-12-23-17-10-6-5-9-15(16)17/h4-12,23H,3,13H2,1-2H3,(H,24,28,29)
InChIKeyICUPJIPSFPBCGJ-UHFFFAOYSA-N
XLogP4.09
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate with MolForge

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Related Compounds

N-(2-ethylphenyl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136969236
2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 137290150
N-(cyclopropylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2429505
3-[4-(2-methylphenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 137258762
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxyacetamide
CID 135731941
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2116333
2-ethyl-4-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 135620383
N-(2-ethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4059356
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4605482
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135710409
ethyl 4-[2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 4154800
2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3597795

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (CID 135833262) is ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1C.
What is the InChIKey of ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The InChIKey is ICUPJIPSFPBCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-30-22(29)24-19(28)13-31-21-26-25-20(27(21)18-11-7-4-8-14(18)2)16-12-23-17-10-6-5-9-15(16)17/h4-12,23H,3,13H2,1-2H3,(H,24,28,29).
What are the key properties of ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate has a molecular weight of 435.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is sourced from PubChem (CID 135833262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).